Compound Detail

CHEMBL3739513

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COc1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3739513
Phase	Preclinical
Structure Type	MOL
InChI Key	ISPCNZUBOFRBCL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.6

MW (Da)

3.86

ALogP

HBA

HBD

53.1

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1B adrenergic receptor CHEMBL232	IC50	6.39	6.39	406.2	1
Alpha-1A adrenergic receptor CHEMBL229	IC50	6.05	6.05	884.7	1
Alpha-1D adrenergic receptor CHEMBL223	IC50	5.73	5.73	1862.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1B adrenergic receptor	IC50	=	406.2	nM	6.39	Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly a...	26643219
Alpha-1A adrenergic receptor	IC50	=	884.7	nM	6.05	Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly a...	26643219
Alpha-1D adrenergic receptor	IC50	=	1862.0	nM	5.73	Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly a...	26643219

PubMed	DOI	Target Context	# Activities
26643219	10.1016/j.bmc.2015.11.020	Unchecked	2
26643219	10.1016/j.bmc.2015.11.020	Alpha-1A adrenergic receptor	1
26643219	10.1016/j.bmc.2015.11.020	Alpha-1B adrenergic receptor	1
26643219	10.1016/j.bmc.2015.11.020	Alpha-1D adrenergic receptor	1

Data from ChEMBL 36 via Core Engine